PubChemLite - 3-[3-methyl-2-[[4-(3-pyridyl)phenoxy]methyl]benzofuran-4-yl]oxy-n-(3-pyridylmethyl)propan-1-amine (C30H29N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)COC4=CC=C(C=C4)C5=CN=CC=C5

InChI

InChI=1S/C30H29N3O3/c1-22-29(21-35-26-12-10-24(11-13-26)25-7-4-15-33-20-25)36-28-9-2-8-27(30(22)28)34-17-5-16-32-19-23-6-3-14-31-18-23/h2-4,6-15,18,20,32H,5,16-17,19,21H2,1H3

InChIKey

FAFPRPVALGHVFG-UHFFFAOYSA-N

Compound name

3-[[3-methyl-2-[(4-pyridin-3-ylphenoxy)methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	480.22818	218.7
[M+Na]+	502.21012	225.0
[M-H]-	478.21362	229.9
[M+NH4]+	497.25472	223.6
[M+K]+	518.18406	218.6
[M+H-H2O]+	462.21816	205.1
[M+HCOO]-	524.21910	239.2
[M+CH3COO]-	538.23475	226.5
[M+Na-2H]-	500.19557	221.7
[M]+	479.22035	224.5
[M]-	479.22145	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.22818

218.7

[M+Na]+

502.21012

225.0

[M-H]-

478.21362

229.9

[M+NH4]+

497.25472

223.6

[M+K]+

518.18406

218.6

[M+H-H2O]+

462.21816

205.1

[M+HCOO]-

524.21910

239.2

[M+CH3COO]-

538.23475

226.5

[M+Na-2H]-

500.19557

221.7

[M]+

479.22035

224.5

[M]-

479.22145

224.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-[3-methyl-2-[[4-(3-pyridyl)phenoxy]methyl]benzofuran-4-yl]oxy-n-(3-pyridylmethyl)propan-1-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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